Information card for entry 4308173

Structure parameters

• Common name: Fe(4ditz)3(PF6)2.0.25(C2H5OH) xx2
• Chemical name: [mue-tris(1,4-bis(tetrazol-1-yl)butane-N4,N4')iron(II)] bis(hexafluorophosphate solvate (ethanol)
• Formula: C18.5 H31.5 F12 Fe N24 O0.25 P2
• Calculated formula: C18.51 H30 F12 Fe N24 O0.258 P2
• Title of publication: Modification of Spin Crossover Behavior through Solvent Assisted Formation and Solvent Inclusion in a Triply Interpenetrating Three-Dimensional Network
• Authors of publication: Matthias Bartel; Alina Absmeier; Guy N. L. Jameson; Franz Werner; Kenichi Kato; Masaki Takata; Roman Boca; Miki Hasegawa; Kurt Mereiter; Andrea Caneschi; Wolfgang Linert
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4220 - 4229
• a: 10.9726 ± 0.0004 Å
• b: 10.9726 ± 0.0004 Å
• c: 8.6916 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 906.25 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No